2-methoxy-N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-methylpropanamide

• ChemBase编号: 453625
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(OC)(C)C)OC)CCc1ncccc1
• Canonical SMILES: COC(C(=O)NCc1cc2c(nc1OC)CN(C2=O)CCc1ccccn1)(C)C
• InChI: InChI=1S/C21H26N4O4/c1-21(2,29-4)20(27)23-12-14-11-16-17(24-18(14)28-3)13-25(19(16)26)10-8-15-7-5-6-9-22-15/h5-7,9,11H,8,10,12-13H2,1-4H3,(H,23,27)
• InChIKey: ZZLNQQOLKFXVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-methylpropanamide
• IUPAC传统名: 2-methoxy-N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-methylpropanamide
• 别名: 2-methoxy-N-{[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.073812
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8763865
• LogD (pH = 7.4): 0.91977495
• Log P: 0.9203602
• 摩尔折射率: 107.7927 cm^3
• 极化性: 41.255386 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.13
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 8